NPs Basic Information
|
Name |
penibenzophenone B
|
| Molecular Formula | C18H18O7 | |
| IUPAC Name* |
methyl3-hydroxy-2-(2-hydroxy-4,6-dimethoxybenzoyl)-5-methylbenzoate
|
|
| SMILES |
COC(=O)c1cc(C)cc(O)c1C(=O)c1c(O)cc(OC)cc1OC
|
|
| InChI |
InChI=1S/C18H18O7/c1-9-5-11(18(22)25-4)15(12(19)6-9)17(21)16-13(20)7-10(23-2)8-14(16)24-3/h5-8,19-20H,1-4H3
|
|
| InChIKey |
NOQRFRFJAJVXTC-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 346.34 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.965 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.083 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.473 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.074 | Plasma Protein Binding (PPB): | 94.59% |
| Volume Distribution (VD): | 0.49 | Fu: | 5.26% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.943 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.702 | CYP2C19-substrate: | 0.119 |
| CYP2C9-inhibitor: | 0.678 | CYP2C9-substrate: | 0.869 |
| CYP2D6-inhibitor: | 0.528 | CYP2D6-substrate: | 0.735 |
| CYP3A4-inhibitor: | 0.764 | CYP3A4-substrate: | 0.213 |
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ADMET: Excretion
| Clearance (CL): | 12.004 | Half-life (T1/2): | 0.417 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.075 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.645 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.758 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.273 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC005979 |  |
0.887 | D06GCK |  |
0.333 | ||
| ENC002375 |  |
0.770 | D07MGA |  |
0.280 | ||
| ENC002468 |  |
0.763 | D00WVW |  |
0.280 | ||
| ENC005978 |  |
0.763 | D09DHY |  |
0.278 | ||
| ENC000936 |  |
0.724 | D0B0AX |  |
0.278 | ||
| ENC002663 |  |
0.671 | D0NJ3V |  |
0.266 | ||
| ENC005977 |  |
0.655 | D04OSE |  |
0.264 | ||
| ENC002109 |  |
0.642 | D0E6OC |  |
0.264 | ||
| ENC005170 |  |
0.628 | D0W7JZ |  |
0.264 | ||
| ENC006012 |  |
0.617 | D0A8FB |  |
0.261 | ||